(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate

C15H10FNO2S — CID 18080757

IUPAC(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCc1cccc(F)c1)c1ccc2ncsc2c1
InChIInChI=1S/C15H10FNO2S/c16-12-3-1-2-10(6-12)8-19-15(18)11-4-5-13-14(7-11)20-9-17-13/h1-7,9H,8H2
InChIKeyBJTFOBFAGCQFMN-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.79
Rot. Bonds3

About (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate

(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate (PubChem CID 18080757) has the molecular formula C15H10FNO2S and a molecular weight of 287.31 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
PubChem CID18080757
Molecular FormulaC15H10FNO2S
Molecular Weight287.31 g/mol
Exact Mass287.04
IUPAC Name(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCc1cccc(F)c1)c1ccc2ncsc2c1
InChIInChI=1S/C15H10FNO2S/c16-12-3-1-2-10(6-12)8-19-15(18)11-4-5-13-14(7-11)20-9-17-13/h1-7,9H,8H2
InChIKeyBJTFOBFAGCQFMN-UHFFFAOYSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
N-[[3-(3-fluorophenoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192170
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 18074324
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 18147223
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 87019980
(3-fluorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2304267
(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
CID 78902302
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8520615

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate (CID 18080757) is (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate is O=C(OCc1cccc(F)c1)c1ccc2ncsc2c1.
What is the InChIKey of (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate?
The InChIKey is BJTFOBFAGCQFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S/c16-12-3-1-2-10(6-12)8-19-15(18)11-4-5-13-14(7-11)20-9-17-13/h1-7,9H,8H2.
What are the key properties of (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate?
(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 18080757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).